Researchers at the Department of Energy’s SLAC National Accelerator Laboratory have built a generative AI model that reconstructs the three-dimensional geometry of molecules from the scattered ion ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Polymers are fundamental to our daily lives, serving as the core components for a wide array of goods, including clothing, packaging, transportation infrastructure, construction materials, and ...

Posts from this topic will be added to your daily email digest and your homepage feed. AlphaFold 3 uses the same method as AI image generators to predict how different molecules fit together.

Soil liquefaction—the process where saturated soil loses its structure and transforms to a fluid-like state—can have devastating outcomes, as evidenced by the Great East Japan Earthquake in 2011.

Boltz-2 is an open-source biomolecular model achieving near-FEP accuracy with 1000x faster predictions for structure and binding affinity. MIT and Recursion have released Boltz-2, the first ...

In what ways does chromatographic co-elution affect MS2 spectral quality, molecular networking, and the accuracy of ML models trained on MS2 data?

In 1974, Professor Richard Robson at the University of Melbourne in Australia was drilling holes into wooden balls so students could connect rods to create molecular structure models. While pondering ...

Intramolecular charge transfer (ICT) is one of the most important photophysical mechanisms in organic fluorophores. Among ICT processes, TICT ...